1-(3-amino-4-hydroxybenzenesulfonyl)formamide

• ChemBase ID: 68944
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: C(=O)(N)S(=O)(=O)c1cc(c(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)C(=O)N
• InChI: InChI=1S/C7H8N2O4S/c8-5-3-4(1-2-6(5)10)14(12,13)7(9)11/h1-3,10H,8H2,(H2,9,11)
• InChIKey: CLOGGGKIBULFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-hydroxybenzenesulfonyl)formamide
• IUPAC Traditional name: 1-(3-amino-4-hydroxybenzenesulfonyl)formamide
• Synonyms: 2-Aminophenol-4-sulfonmethylamide

Database IDs

• CAS Number: 80-23-9
• PubChem SID: 162034674
• PubChem CID: 56763815

CALCULATED PROPERTIES

• Acid pKa: 8.21711
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43207553
• LogD (pH = 7.4): -0.49187943
• Log P: -0.43098256
• Molar Refractivity: 49.8398 cm^3
• Polarizability: 19.416365 Å^3
• Polar Surface Area: 123.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%